RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135898
RefMet name	Alanine
Systematic name	(2S)-2-aminopropanoic acid
Synonyms	PubChem Synonyms
Exact mass	89.047679 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C3H7NO2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37109 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
InChIKey	QNAYBMKLOCPYGJ-REOHCLBHSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H](C(=O)O)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organic acids
Main Class	Amino acids and peptides
Sub Class	Amino acids
Distribution of Alanine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Alanine
External Links
Pubchem CID	5950
ChEBI ID	16449
KEGG ID	C00041
HMDB ID	HMDB0000161
Chemspider ID	5735
MetaCyc ID	L-ALPHA-ALANINE
Spectral data for Alanine standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Alanine

Rxn ID	KEGG Reaction	Enzyme
R00258	L-Alanine + 2-Oxoglutarate <=> Pyruvate + L-Glutamate	L-Alanine:2-oxoglutarate aminotransferase
R00369	L-Alanine + Glyoxylate <=> Pyruvate + Glycine	L-Alanine:glyoxylate aminotransferase
R00396	L-Alanine + NAD+ + H2O <=> Pyruvate + Ammonia + NADH + H+	L-alanine:NAD+ oxidoreductase (deaminating)
R00400	L-Alanine + Oxaloacetate <=> Pyruvate + L-Aspartate	L-alanine:oxaloacetate aminotransferase
R03038	ATP + L-Alanine + tRNA(Ala) <=> AMP + Diphosphate + L-Alanyl-tRNA	L-Alanine:tRNA(Ala) ligase (AMP-forming)

Table of KEGG human pathways containing Alanine

Pathway ID	Human Pathway	# of reactions
hsa00250	Alanine, aspartate and glutamate metabolism	2
hsa01100	Metabolic pathways	2
hsa00220	Arginine biosynthesis	1
hsa01200	Carbon metabolism	1
hsa01230	Biosynthesis of amino acids	1
hsa00970	Aminoacyl-tRNA biosynthesis	1
hsa00450	Selenocompound metabolism	1